Try beta.chemspider
- Double-bond stereo
- 1 of 8 defined stereocentres
(3beta,22E)-3-[(Trimethylsilyl)oxy]ergosta-5,7,22-triene
CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CC=C4C3(CC[C@@H](C4)O[Si](C)(C)C)C)C
InChI=1S/C31H52OSi/c1-21(2)22(3)10-11-23(4)27-14-15-28-26-13-12-24-20-25(32-33(7,8)9)16-18-30(24,5)29(26)17-19-31(27,28)6/h10-13,21-23,25,27-29H,14-20H2,1-9H3/b11-10+/t22?,23?,25-,27?,28?,29?,30?,31?/m0/s1
OPWXUPLJCANTIU-KHDKKADNSA-N
CSID:4935812, http://www.chemspider.com/Chemical-Structure.4935812.html (accessed 05:09, May 4, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 11.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.73 (Adapted Stein & Brown method) Melting Pt (deg C): 173.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-008 (Modified Grain method) Subcooled liquid VP: 4.45E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.389e-007 log Kow used: 11.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00032556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.357E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.33 (KowWin est) Log Kaw used: 1.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1565 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7388 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8644 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4831 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0225 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.93E-005 Pa (4.45E-007 mm Hg) Log Koa (Koawin est ): 9.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0506 Octanol/air (Koa) model: 0.00129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.646 Mackay model : 0.802 Octanol/air (Koa) model: 0.0938 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 358.6483 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 366.2484 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.473 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.027 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 235.446243 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 242.446243 E-17 cm3/molecule-sec [Trans-] Half-Life = 7.009 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.807 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.089E+008 Log Koc: 8.785 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 11.33 (estimated) Volatilization from Water: Henry LC: 0.992 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.211 hours Half-Life from Model Lake : 205.7 hours (8.57 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000453 0.1 1000 Water 0.751 4.32e+003 1000 Soil 39.2 8.64e+003 1000 Sediment 60.1 3.89e+004 0 Persistence Time: 1.06e+004 hr
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